Work

A Real‐Space Force Analysis of Chemical Bonding and SN2 Reactivity From Exchange‐Correlation Potentials

Year: 2026

Type: article

Abstract: ABSTRACT The nature of chemical bonding and chemical reactivity can be described from the spatial organization of electronic forces acting in real space. Here, the force‐field framework based on one‐electron potentials is extended to molecular bonding and to the evolution of an SN2 reaction. Exchange, correlation, electrostatic, and PAEM potentials, together with their associated force fields, were analyzed for reference diatomic systems, a H n Y–F series (Y = Li, Be, B, C, N, O; n = 0–3) spanning different bonding regimes, and the F − + CH 3 Cl → FCH 3 + Cl − reaction along the intrinsic reaction coordinate. The results show that exchange dominates large regions of interatomic space, whereas correlation is especially sensitive to electronic reorganization in bonding regions. The corresponding force fields reveal the ionic‐to‐covalent transition and the concerted reorganization around forming FC and breaking CCl bonds, providing a physically grounded real‐space route to interpret bonding and reactivity.

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.70310

Authors: Matías Orlando Miranda, Darío J. R. Duarte, Vladimir G. Tsirelson

Institutions: Consejo Nacional de Investigaciones Científicas y Técnicas, National University of the Northeast, D. Mendeleyev University of Chemical Technology of Russia

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: Consejo Nacional de Investigaciones Científicas y Técnicas, Universidad Nacional del Nordeste

OpenAlex ID: W7225145676

FWCI:

Cites: 50

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Related to: 10